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Compound Detail

CHEMBL2207981

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CCCC1CCC2(CC1)SCC(=O)N2NC(=O)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2207981
Phase Preclinical
Structure Type MOL
InChI Key WGODKCTZHOZPPF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.6
MW (Da)
4.50
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34N2O2S
MW 390.59
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness -0.25

Activity Summary

EC50 1 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 44000.0 nM 4.36 Antiviral activity against Influenza A virus (A/X-31(H3N2)) infected in MDCK cel... 23117173

Literature References

PubMed DOI Target Context # Activities
23117173 10.1016/j.bmc.2012.09.064 Influenza A virus 4
23117173 10.1016/j.bmc.2012.09.064 MDCK 2
23117173 10.1016/j.bmc.2012.09.064 Influenza B virus 2

Data from ChEMBL 36 via Core Engine